2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol

C32H34NO2+ — CID 121336025

IUPAC2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol
SMILESC=C/C=C(\C=C/C)/C=C/c1cc(/C=C/C(/C=C\C)=C/C=C)c(O)c(/C=C/c2cc[n+](C)cc2)c1O
InChIInChI=1S/C32H33NO2/c1-6-10-25(11-7-2)14-17-28-24-29(18-15-26(12-8-3)13-9-4)32(35)30(31(28)34)19-16-27-20-22-33(5)23-21-27/h6-24H,1,3H2,2,4-5H3,(H,34,35)/p+1/b11-7-,13-9-,17-14+,18-15+,25-10+,26-12+
InChIKeyDXDBGVPXPMKBJA-BONRJGCISA-O
MW464.63 g/mol
LogP7.50
Rot. Bonds10

About 2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol

2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol (PubChem CID 121336025) has the molecular formula C32H34NO2+ and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol
PubChem CID121336025
Molecular FormulaC32H34NO2+
Molecular Weight464.63 g/mol
Exact Mass464.26
IUPAC Name2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol
SMILESC=C/C=C(\C=C/C)/C=C/c1cc(/C=C/C(/C=C\C)=C/C=C)c(O)c(/C=C/c2cc[n+](C)cc2)c1O
InChIInChI=1S/C32H33NO2/c1-6-10-25(11-7-2)14-17-28-24-29(18-15-26(12-8-3)13-9-4)32(35)30(31(28)34)19-16-27-20-22-33(5)23-21-27/h6-24H,1,3H2,2,4-5H3,(H,34,35)/p+1/b11-7-,13-9-,17-14+,18-15+,25-10+,26-12+
InChIKeyDXDBGVPXPMKBJA-BONRJGCISA-O
XLogP7.50
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol?
The IUPAC name of 2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol (CID 121336025) is 2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol.
What is the SMILES notation for 2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol?
The canonical SMILES for 2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol is C=C/C=C(\C=C/C)/C=C/c1cc(/C=C/C(/C=C\C)=C/C=C)c(O)c(/C=C/c2cc[n+](C)cc2)c1O.
What is the InChIKey of 2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol?
The InChIKey is DXDBGVPXPMKBJA-BONRJGCISA-O. The full InChI is InChI=1S/C32H33NO2/c1-6-10-25(11-7-2)14-17-28-24-29(18-15-26(12-8-3)13-9-4)32(35)30(31(28)34)19-16-27-20-22-33(5)23-21-27/h6-24H,1,3H2,2,4-5H3,(H,34,35)/p+1/b11-7-,13-9-,17-14+,18-15+,25-10+,26-12+.
What are the key properties of 2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol?
2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol has a molecular weight of 464.63 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-4,6-bis[(1E,3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]benzene-1,3-diol is sourced from PubChem (CID 121336025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).